The strong influence of the solvent on the hyperfine coupling constants of the semiquinone radical anion derived from chrysazin (1,8-dihydroxy-9,10-anthraquinone) was investigated by theoretical calculations, using the polarizable continuum models IEFPCM and IPCM. The current implementation of the popular IEFPCM model does not describe the influence of specific interactions between solute and solvent molecules. This model thus requires incorporation of hydrogen-bonded solute-solvent clusters to approximate the situation in alcoholic and aqueous solvents. The results using the IPCM model suggest that it may be used as a tool to simulate the effect of rapidly changing formation and breaking of solute-solvent complexes by means of an average electrostatic reaction field at the position of the solute species, thus approximating the influence of specific effects within the polarizable continuum picture.

使用可极化的连续介质模型IEFPCM和IPPCM，通过理论计算研究了溶剂对衍生自金银嗪的半醌自由基阴离子（1,8-二羟基-9,10-蒽醌）的超精细偶联常数的强烈影响。流行的IEFPCM模型的当前实现方式并未描述溶质和溶剂分子之间特定相互作用的影响。因此，该模型需要结合氢键溶质溶剂团簇，以近似酒精和水性溶剂中的情况。使用IPCM模型的结果表明，它可以用作一种工具，以通过溶质种类位置处的平均静电反应场来模拟快速改变溶质-溶剂络合物的形成和破坏的效果，